4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one

C29H34BrN5O4S — CID 10304660

IUPAC4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C29H34BrN5O4S/c1-40(37,38)33-18-13-25-24(19-33)29(21-7-9-22(30)10-8-21)31-34(25)15-4-14-32-16-11-23(12-17-32)35-26-5-2-3-6-27(26)39-20-28(35)36/h2-3,5-10,23H,4,11-20H2,1H3
InChIKeyAQQPFFXUJNSVOS-UHFFFAOYSA-N
MW628.59 g/mol
LogP3.91
Rot. Bonds7

About 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one

4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 10304660) has the molecular formula C29H34BrN5O4S and a molecular weight of 628.59 g/mol. Its IUPAC name is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID10304660
Molecular FormulaC29H34BrN5O4S
Molecular Weight628.59 g/mol
Exact Mass627.15
IUPAC Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C29H34BrN5O4S/c1-40(37,38)33-18-13-25-24(19-33)29(21-7-9-22(30)10-8-21)31-34(25)15-4-14-32-16-11-23(12-17-32)35-26-5-2-3-6-27(26)39-20-28(35)36/h2-3,5-10,23H,4,11-20H2,1H3
InChIKeyAQQPFFXUJNSVOS-UHFFFAOYSA-N
XLogP3.91
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 10304660) is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1.
What is the InChIKey of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is AQQPFFXUJNSVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN5O4S/c1-40(37,38)33-18-13-25-24(19-33)29(21-7-9-22(30)10-8-21)31-34(25)15-4-14-32-16-11-23(12-17-32)35-26-5-2-3-6-27(26)39-20-28(35)36/h2-3,5-10,23H,4,11-20H2,1H3.
What are the key properties of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 628.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10304660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).